tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane

C28H39NO7Si — CID 102401447

IUPACtert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
SMILESCC1(C)OCC([C@@H]2OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)([N+](=O)[O-])CO1
InChIInChI=1S/C28H39NO7Si/c1-25(2,3)37(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-18-23-24(36-27(6,7)35-23)28(29(30)31)19-32-26(4,5)33-20-28/h8-17,23-24H,18-20H2,1-7H3/t23-,24-/m1/s1
InChIKeyXIOKRNXRIZDGQR-DNQXCXABSA-N
MW529.71 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane

tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane (PubChem CID 102401447) has the molecular formula C28H39NO7Si and a molecular weight of 529.71 g/mol. Its IUPAC name is tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
PubChem CID102401447
Molecular FormulaC28H39NO7Si
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Nametert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
SMILESCC1(C)OCC([C@@H]2OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)([N+](=O)[O-])CO1
InChIInChI=1S/C28H39NO7Si/c1-25(2,3)37(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-18-23-24(36-27(6,7)35-23)28(29(30)31)19-32-26(4,5)33-20-28/h8-17,23-24H,18-20H2,1-7H3/t23-,24-/m1/s1
InChIKeyXIOKRNXRIZDGQR-DNQXCXABSA-N
XLogP3.88
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
[(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate
CID 10952748
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
CID 66636341
2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
CID 59796271

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane (CID 102401447) is tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane is CC1(C)OCC([C@@H]2OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)([N+](=O)[O-])CO1.
What is the InChIKey of tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
The InChIKey is XIOKRNXRIZDGQR-DNQXCXABSA-N. The full InChI is InChI=1S/C28H39NO7Si/c1-25(2,3)37(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-18-23-24(36-27(6,7)35-23)28(29(30)31)19-32-26(4,5)33-20-28/h8-17,23-24H,18-20H2,1-7H3/t23-,24-/m1/s1.
What are the key properties of tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane has a molecular weight of 529.71 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R,5S)-5-(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 102401447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).